#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026555
loop_
_publ_author_name
'Singh, Amit Pratap'
'Ali, Afsar'
'Gupta, Rajeev'
_publ_section_title
;
 Cobalt complexes as the building blocks: {Co3+-Zn2+} heterobimetallic
 networks and their properties.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8135
_journal_page_last               8138
_journal_paper_doi               10.1039/c0dt00511h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C37 H31 Co N11 O6 Zn, C3 H7 N O, 2(N O3), H2 O'
_chemical_formula_sum            'C40 H40 Co N14 O14 Zn'
_chemical_formula_weight         1065.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.834(5)
_cell_angle_beta                 93.137(5)
_cell_angle_gamma                90.943(5)
_cell_formula_units_Z            2
_cell_length_a                   13.241(5)
_cell_length_b                   13.802(5)
_cell_length_c                   14.081(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.909
_cell_measurement_theta_min      0.830
_cell_volume                     2290.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48299
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.9094
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0769P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                7802
_reflns_number_total             10652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00511h.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2290.3(14)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.25660(2) 0.80978(2) 0.64196(2) 0.01317(9) Uani 1 1 d .
Co Co 0.25349(2) 0.25703(2) 0.52864(3) 0.01205(10) Uani 1 1 d .
O1 O 0.35125(15) 0.95341(14) 0.37333(15) 0.0235(4) Uani 1 1 d .
O3 O -0.00713(14) 0.75411(15) 0.32105(15) 0.0218(4) Uani 1 1 d .
N8 N 0.10746(16) 0.87229(17) 0.63721(17) 0.0163(4) Uani 1 1 d .
O2 O 0.14805(15) 0.41184(15) 0.36156(16) 0.0239(4) Uani 1 1 d .
N5 N 0.24801(16) 0.18731(16) 0.37968(17) 0.0144(4) Uani 1 1 d .
O1S O 0.24345(15) 0.74162(17) 0.47433(15) 0.0261(5) Uani 1 1 d .
O1W O 0.27003(16) 0.88347(14) 0.81280(15) 0.0225(4) Uani 1 1 d .
O4 O 0.48872(14) 0.58290(15) 0.30595(16) 0.0235(4) Uani 1 1 d .
N10 N 0.40440(16) 0.74181(16) 0.62607(17) 0.0158(4) Uani 1 1 d .
O2S O 0.7568(2) 0.90283(17) 0.06832(18) 0.0381(6) Uani 1 1 d .
N7 N 0.18906(16) 0.66972(16) 0.64778(17) 0.0154(4) Uani 1 1 d .
N3 N -0.12076(16) 0.79567(16) 0.45270(17) 0.0148(4) Uani 1 1 d .
N4 N 0.61249(16) 0.66867(16) 0.44414(17) 0.0144(4) Uani 1 1 d .
N1 N 0.31626(16) 1.12187(16) 0.50858(17) 0.0149(4) Uani 1 1 d .
N9 N 0.32553(16) 0.95804(16) 0.65458(17) 0.0151(4) Uani 1 1 d .
C18 C 0.2135(3) 0.6589(3) 0.3947(3) 0.0361(8) Uani 1 1 d .
N6 N 0.25952(16) 0.32629(16) 0.67686(17) 0.0150(4) Uani 1 1 d .
C20 C 0.4271(2) 1.1389(2) 0.6616(2) 0.0175(5) Uani 1 1 d .
H20 H 0.4622 1.2006 0.6637 0.021 Uiso 1 1 calc R
C21 C 0.3429(2) 0.3837(2) 0.7303(2) 0.0170(5) Uani 1 1 d .
C22 C 0.34717(19) 1.08811(19) 0.5867(2) 0.0143(5) Uani 1 1 d .
N2 N 0.18847(16) 0.37120(16) 0.50165(17) 0.0148(4) Uani 1 1 d .
C24 C 0.17753(19) 0.3507(2) 0.3981(2) 0.0167(5) Uani 1 1 d .
C25 C 0.5754(2) 0.6210(2) 0.5858(2) 0.0184(5) Uani 1 1 d .
H25 H 0.6330 0.5778 0.5710 0.022 Uiso 1 1 calc R
C26 C 0.32075(19) 1.0461(2) 0.4062(2) 0.0168(5) Uani 1 1 d .
C27 C -0.04946(19) 0.85894(19) 0.5366(2) 0.0154(5) Uani 1 1 d .
O9 O 0.3460(2) 0.7576(2) 0.0647(2) 0.0453(6) Uani 1 1 d .
C29 C 0.2971(2) 0.9982(2) 0.5879(2) 0.0168(5) Uani 1 1 d .
H29 H 0.2403 0.9644 0.5387 0.020 Uiso 1 1 calc R
C30 C 0.20920(19) 0.2388(2) 0.3265(2) 0.0167(5) Uani 1 1 d .
C31 C -0.0915(2) 0.7485(2) 0.3520(2) 0.0172(5) Uani 1 1 d .
C32 C 0.3483(2) 0.4394(2) 0.8409(2) 0.0245(6) Uani 1 1 d .
H32 H 0.4082 0.4798 0.8799 0.029 Uiso 1 1 calc R
C33 C 0.54981(19) 0.67491(19) 0.5251(2) 0.0145(5) Uani 1 1 d .
N11 N 0.2165(3) 0.6479(2) 0.2979(2) 0.0553(10) Uani 1 1 d .
C35 C 0.2765(2) 0.0321(2) 0.2198(2) 0.0217(6) Uani 1 1 d .
H35 H 0.3001 -0.0394 0.1843 0.026 Uiso 1 1 calc R
C36 C 0.17727(19) 0.3191(2) 0.7252(2) 0.0170(5) Uani 1 1 d .
C37 C -0.0641(2) 0.9684(2) 0.6030(2) 0.0192(6) Uani 1 1 d .
H37 H -0.1214 1.0023 0.5901 0.023 Uiso 1 1 calc R
C38 C 0.2017(2) 0.1887(2) 0.2162(2) 0.0226(6) Uani 1 1 d .
H38 H 0.1740 0.2248 0.1778 0.027 Uiso 1 1 calc R
C39 C 0.5754(2) 0.62054(19) 0.3420(2) 0.0168(5) Uani 1 1 d .
C40 C 0.2818(2) 0.0877(2) 0.3304(2) 0.0173(5) Uani 1 1 d .
N12 N 0.6232(3) 0.7922(3) -0.0065(2) 0.0443(8) Uani 1 1 d .
C42 C 0.2124(2) 0.5689(2) 0.5826(2) 0.0167(5) Uani 1 1 d .
H42 H 0.2655 0.5593 0.5368 0.020 Uiso 1 1 calc R
O5 O 0.9202(2) 0.6930(3) 0.9573(3) 0.0694(9) Uani 1 1 d .
C44 C 0.16295(19) 0.47586(19) 0.5777(2) 0.0144(5) Uani 1 1 d .
C45 C 0.46290(19) 0.7348(2) 0.5486(2) 0.0158(5) Uani 1 1 d .
H45 H 0.4444 0.7722 0.5082 0.019 Uiso 1 1 calc R
O10 O 0.3276(3) 0.6811(2) -0.1084(2) 0.0603(8) Uani 1 1 d .
O8 O 0.2887(3) 0.8443(2) -0.01933(19) 0.0580(8) Uani 1 1 d .
O2W O 0.4008(3) 0.5708(3) 0.1042(3) 0.0735(9) Uani 1 1 d .
C49 C 0.4561(2) 1.0997(2) 0.7338(2) 0.0196(6) Uani 1 1 d .
H49 H 0.5101 1.1346 0.7866 0.024 Uiso 1 1 calc R
C50 C 0.0903(2) 0.9771(2) 0.7030(2) 0.0188(5) Uani 1 1 d .
H50 H 0.1379 1.0176 0.7614 0.023 Uiso 1 1 calc R
C51 C 0.0878(2) 0.4909(2) 0.6468(2) 0.0181(5) Uani 1 1 d .
H51 H 0.0516 0.4302 0.6454 0.022 Uiso 1 1 calc R
C52 C 0.0055(2) 1.0271(2) 0.6880(2) 0.0186(5) Uani 1 1 d .
H52 H -0.0048 1.1010 0.7354 0.022 Uiso 1 1 calc R
C53 C 0.1167(2) 0.6831(2) 0.7156(2) 0.0184(5) Uani 1 1 d .
H53 H 0.1000 0.7548 0.7632 0.022 Uiso 1 1 calc R
C54 C 0.03827(19) 0.8156(2) 0.5584(2) 0.0161(5) Uani 1 1 d .
H54 H 0.0491 0.7410 0.5142 0.019 Uiso 1 1 calc R
C55 C 0.4318(2) 0.6921(2) 0.6856(2) 0.0182(5) Uani 1 1 d .
H55 H 0.3918 0.6993 0.7422 0.022 Uiso 1 1 calc R
N14 N 0.3215(2) 0.7599(2) -0.0218(2) 0.0297(6) Uani 1 1 d .
C57 C 0.1770(2) 0.3726(2) 0.8345(2) 0.0247(6) Uani 1 1 d .
H57 H 0.1192 0.3678 0.8694 0.030 Uiso 1 1 calc R
C58 C 0.0660(2) 0.5968(2) 0.7187(2) 0.0187(5) Uani 1 1 d .
H58 H 0.0168 0.6090 0.7691 0.022 Uiso 1 1 calc R
C59 C 0.5168(2) 0.6307(2) 0.6669(2) 0.0219(6) Uani 1 1 d .
H59 H 0.5344 0.5957 0.7097 0.026 Uiso 1 1 calc R
C60 C 0.2359(2) 0.0832(2) 0.1625(2) 0.0246(6) Uani 1 1 d .
H60 H 0.2312 0.0467 0.0867 0.029 Uiso 1 1 calc R
C61 C 0.4043(2) 1.0085(2) 0.7268(2) 0.0174(5) Uani 1 1 d .
H61 H 0.4249 0.9802 0.7748 0.021 Uiso 1 1 calc R
C62 C 0.2638(2) 0.4344(3) 0.8932(2) 0.0297(7) Uani 1 1 d .
H62 H 0.2649 0.4730 0.9687 0.036 Uiso 1 1 calc R
C63 C 0.5602(3) 0.8738(3) -0.0172(3) 0.0420(9) Uani 1 1 d .
H63A H 0.6015 0.9405 0.0025 0.063 Uiso 1 1 calc R
H63B H 0.5046 0.8896 0.0301 0.063 Uiso 1 1 calc R
H63C H 0.5325 0.8456 -0.0912 0.063 Uiso 1 1 calc R
C64 C 0.7163(3) 0.8145(3) 0.0330(3) 0.0375(8) Uani 1 1 d .
N13 N 1.0008(3) 0.7425(4) 0.9970(3) 0.0691(11) Uani 1 1 d .
C66 C 0.1652(4) 0.5473(3) 0.2108(3) 0.0584(11) Uani 1 1 d .
H66A H 0.1729 0.5472 0.1419 0.088 Uiso 1 1 calc R
H66B H 0.0931 0.5456 0.2226 0.088 Uiso 1 1 calc R
H66C H 0.1961 0.4832 0.2107 0.088 Uiso 1 1 calc R
O6 O 1.0791(4) 0.6857(7) 1.0295(6) 0.180(3) Uani 1 1 d .
O7 O 1.0206(4) 0.8537(4) 1.0089(4) 0.1102(15) Uani 1 1 d .
C69 C 0.5750(4) 0.6828(3) -0.0407(3) 0.0529(10) Uani 1 1 d .
H69A H 0.6261 0.6335 -0.0380 0.079 Uiso 1 1 calc R
H69B H 0.5447 0.6551 -0.1138 0.079 Uiso 1 1 calc R
H69C H 0.5222 0.6877 0.0072 0.079 Uiso 1 1 calc R
C70 C 0.2294(4) 0.7405(3) 0.2778(4) 0.0578(11) Uani 1 1 d .
H70A H 0.2300 0.7160 0.2008 0.087 Uiso 1 1 calc R
H70B H 0.2937 0.7798 0.3131 0.087 Uiso 1 1 calc R
H70C H 0.1735 0.7888 0.3059 0.087 Uiso 1 1 calc R
H18 H 0.1833 0.5901 0.4029 0.050 Uiso 1 1 d .
H64B H 0.7538 0.7434 0.0290 0.050 Uiso 1 1 d .
H1AW H 0.2734 0.8541 0.8596 0.050 Uiso 1 1 d .
H1BW H 0.2615 0.9540 0.8493 0.050 Uiso 1 1 d .
H2BW H 0.4355 0.5891 0.1840 0.050 Uiso 1 1 d .
H2AW H 0.3849 0.6295 0.0830 0.050 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1S Zn O1W 178.45(7) . .
O1S Zn N7 94.78(8) . .
O1W Zn N7 86.63(8) . .
O1S Zn N9 91.37(8) . .
O1W Zn N9 87.22(8) . .
N7 Zn N9 173.85(8) . .
O1S Zn N10 86.81(8) . .
O1W Zn N10 93.81(8) . .
N7 Zn N10 91.07(8) . .
N9 Zn N10 89.40(8) . .
O1S Zn N8 86.29(8) . .
O1W Zn N8 93.07(8) . .
N7 Zn N8 90.52(8) . .
N9 Zn N8 89.76(8) . .
N10 Zn N8 173.02(8) . .
N6 Co N5 179.76(9) . .
N6 Co N1 98.38(9) . 1_545
N5 Co N1 81.47(9) . 1_545
N6 Co N4 81.23(9) . 2_666
N5 Co N4 98.58(9) . 2_666
N1 Co N4 90.63(9) 1_545 2_666
N6 Co N3 81.93(9) . 2_566
N5 Co N3 98.25(9) . 2_566
N1 Co N3 91.97(9) 1_545 2_566
N4 Co N3 163.17(9) 2_666 2_566
N6 Co N2 98.83(9) . .
N5 Co N2 81.32(9) . .
N1 Co N2 162.79(9) 1_545 .
N4 Co N2 91.93(9) 2_666 .
N3 Co N2 90.49(9) 2_566 .
C54 N8 C50 118.2(2) . .
C54 N8 Zn 120.79(16) . .
C50 N8 Zn 119.92(18) . .
C40 N5 C30 122.3(2) . .
C40 N5 Co 118.87(18) . .
C30 N5 Co 118.83(17) . .
C18 O1S Zn 141.9(2) . .
Zn O1W H1AW 131.7 . .
Zn O1W H1BW 119.1 . .
H1AW O1W H1BW 108.3 . .
C45 N10 C55 119.0(2) . .
C45 N10 Zn 121.59(17) . .
C55 N10 Zn 118.71(17) . .
C42 N7 C53 118.0(2) . .
C42 N7 Zn 122.35(18) . .
C53 N7 Zn 119.53(16) . .
C31 N3 C27 119.1(2) . .
C31 N3 Co 115.04(17) . 2_566
C27 N3 Co 124.50(17) . 2_566
C39 N4 C33 119.4(2) . .
C39 N4 Co 115.77(17) . 2_666
C33 N4 Co 124.33(17) . 2_666
C26 N1 C22 115.4(2) . .
C26 N1 Co 115.53(17) . 1_565
C22 N1 Co 128.69(16) . 1_565
C29 N9 C61 118.3(2) . .
C29 N9 Zn 121.58(18) . .
C61 N9 Zn 119.96(17) . .
O1S C18 N11 123.5(3) . .
O1S C18 H18 119.7(3) . .
N11 C18 H18 116.8(3) . .
C21 N6 C36 122.7(2) . .
C21 N6 Co 119.05(18) . .
C36 N6 Co 118.19(18) . .
C22 C20 C49 119.9(2) . .
C22 C20 H20 120.0 . .
C49 C20 H20 120.0 . .
N6 C21 C32 120.3(2) . .
N6 C21 C39 112.7(2) . 2_666
C32 C21 C39 127.0(2) . 2_666
C20 C22 C29 117.7(2) . .
C20 C22 N1 122.6(2) . .
C29 C22 N1 119.7(2) . .
C24 N2 C44 116.3(2) . .
C24 N2 Co 115.41(16) . .
C44 N2 Co 127.82(17) . .
O2 C24 N2 128.0(2) . .
O2 C24 C30 121.0(2) . .
N2 C24 C30 111.0(2) . .
C59 C25 C33 119.7(2) . .
C59 C25 H25 120.1 . .
C33 C25 H25 120.1 . .
O1 C26 N1 127.8(3) . .
O1 C26 C40 121.0(2) . 1_565
N1 C26 C40 111.2(2) . 1_565
C37 C27 C54 117.0(2) . .
C37 C27 N3 121.0(2) . .
C54 C27 N3 121.9(2) . .
N9 C29 C22 123.1(2) . .
N9 C29 H29 118.5 . .
C22 C29 H29 118.5 . .
N5 C30 C38 120.4(2) . .
N5 C30 C24 113.2(2) . .
C38 C30 C24 126.4(2) . .
O3 C31 N3 128.1(3) . .
O3 C31 C36 121.0(2) . 2_566
N3 C31 C36 110.9(2) . 2_566
C21 C32 C62 118.3(3) . .
C21 C32 H32 120.9 . .
C62 C32 H32 120.9 . .
C45 C33 C25 117.6(2) . .
C45 C33 N4 122.6(2) . .
C25 C33 N4 119.8(2) . .
C18 N11 C70 121.4(3) . .
C18 N11 C66 116.5(3) . .
C70 N11 C66 117.5(3) . .
C60 C35 C40 118.4(2) . .
C60 C35 H35 120.8 . .
C40 C35 H35 120.8 . .
N6 C36 C57 120.1(3) . .
N6 C36 C31 113.0(2) . 2_566
C57 C36 C31 126.9(2) . 2_566
C52 C37 C27 119.5(2) . .
C52 C37 H37 120.2 . .
C27 C37 H37 120.2 . .
C30 C38 C60 118.3(3) . .
C30 C38 H38 120.9 . .
C60 C38 H38 120.9 . .
O4 C39 N4 128.4(2) . .
O4 C39 C21 121.4(2) . 2_666
N4 C39 C21 110.2(2) . 2_666
N5 C40 C35 120.6(2) . .
N5 C40 C26 112.8(2) . 1_545
C35 C40 C26 126.6(2) . 1_545
C64 N12 C63 122.1(3) . .
C64 N12 C69 120.9(3) . .
C63 N12 C69 117.0(3) . .
N7 C42 C44 123.6(2) . .
N7 C42 H42 118.2 . .
C44 C42 H42 118.2 . .
C51 C44 C42 117.7(2) . .
C51 C44 N2 122.2(2) . .
C42 C44 N2 120.1(2) . .
N10 C45 C33 122.5(2) . .
N10 C45 H45 118.7 . .
C33 C45 H45 118.7 . .
H2BW O2W H2AW 122.1 . .
C61 C49 C20 118.3(3) . .
C61 C49 H49 120.8 . .
C20 C49 H49 120.8 . .
N8 C50 C52 122.0(2) . .
N8 C50 H50 119.0 . .
C52 C50 H50 119.0 . .
C44 C51 C58 118.9(2) . .
C44 C51 H51 120.5 . .
C58 C51 H51 120.5 . .
C50 C52 C37 119.2(2) . .
C50 C52 H52 120.4 . .
C37 C52 H52 120.4 . .
N7 C53 C58 122.5(2) . .
N7 C53 H53 118.7 . .
C58 C53 H53 118.7 . .
N8 C54 C27 123.9(2) . .
N8 C54 H54 118.0 . .
C27 C54 H54 118.0 . .
N10 C55 C59 121.8(3) . .
N10 C55 H55 119.1 . .
C59 C55 H55 119.1 . .
O10 N14 O8 118.6(3) . .
O10 N14 O9 122.4(3) . .
O8 N14 O9 119.0(2) . .
C36 C57 C62 118.6(3) . .
C36 C57 H57 120.7 . .
C62 C57 H57 120.7 . .
C53 C58 C51 119.2(2) . .
C53 C58 H58 120.4 . .
C51 C58 H58 120.4 . .
C25 C59 C55 119.2(3) . .
C25 C59 H59 120.4 . .
C55 C59 H59 120.4 . .
C35 C60 C38 120.0(3) . .
C35 C60 H60 120.0 . .
C38 C60 H60 120.0 . .
N9 C61 C49 122.6(2) . .
N9 C61 H61 118.7 . .
C49 C61 H61 118.7 . .
C32 C62 C57 120.0(3) . .
C32 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
N12 C63 H63A 109.5 . .
N12 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N12 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O2S C64 N12 123.8(3) . .
O2S C64 H64B 123.7(4) . .
N12 C64 H64B 112.5(3) . .
O5 N13 O6 117.2(5) . .
O5 N13 O7 121.1(4) . .
O6 N13 O7 121.6(5) . .
N11 C66 H66A 109.5 . .
N11 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N11 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N12 C69 H69A 109.5 . .
N12 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N12 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N11 C70 H70A 109.5 . .
N11 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N11 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1S 2.105(2) .
Zn O1W 2.143(2) .
Zn N7 2.154(2) .
Zn N9 2.155(2) .
Zn N10 2.163(2) .
Zn N8 2.178(2) .
Co N6 1.858(2) .
Co N5 1.868(2) .
Co N1 1.962(2) 1_545
Co N4 1.964(2) 2_666
Co N3 1.967(2) 2_566
Co N2 1.980(2) .
O1 C26 1.232(3) .
O3 C31 1.236(3) .
N8 C54 1.328(3) .
N8 C50 1.351(3) .
O2 C24 1.229(3) .
N5 C40 1.328(3) .
N5 C30 1.334(3) .
O1S C18 1.224(4) .
O1W H1AW 0.9161 .
O1W H1BW 0.8848 .
O4 C39 1.234(3) .
N10 C45 1.341(3) .
N10 C55 1.341(3) .
O2S C64 1.193(4) .
N7 C42 1.329(3) .
N7 C53 1.345(3) .
N3 C31 1.349(3) .
N3 C27 1.403(3) .
N3 Co 1.967(2) 2_566
N4 C39 1.341(3) .
N4 C33 1.419(3) .
N4 Co 1.964(2) 2_666
N1 C26 1.351(3) .
N1 C22 1.419(3) .
N1 Co 1.962(2) 1_565
N9 C29 1.330(3) .
N9 C61 1.352(3) .
C18 N11 1.303(5) .
C18 H18 1.081(4) .
N6 C21 1.325(3) .
N6 C36 1.341(3) .
C20 C22 1.382(4) .
C20 C49 1.392(4) .
C20 H20 0.9500 .
C21 C32 1.389(4) .
C21 C39 1.509(4) 2_666
C22 C29 1.405(4) .
N2 C24 1.352(3) .
N2 C44 1.416(3) .
C24 C30 1.496(3) .
C25 C59 1.374(4) .
C25 C33 1.396(4) .
C25 H25 0.9500 .
C26 C40 1.497(4) 1_565
C27 C37 1.396(3) .
C27 C54 1.397(4) .
O9 N14 1.257(3) .
C29 H29 0.9500 .
C30 C38 1.384(4) .
C31 C36 1.501(4) 2_566
C32 C62 1.390(4) .
C32 H32 0.9500 .
C33 C45 1.394(4) .
N11 C70 1.437(5) .
N11 C66 1.494(5) .
C35 C60 1.385(4) .
C35 C40 1.387(4) .
C35 H35 0.9500 .
C36 C57 1.374(4) .
C36 C31 1.501(4) 2_566
C37 C52 1.385(4) .
C37 H37 0.9500 .
C38 C60 1.400(4) .
C38 H38 0.9500 .
C39 C21 1.509(4) 2_666
C40 C26 1.497(4) 1_545
N12 C64 1.296(5) .
N12 C63 1.468(5) .
N12 C69 1.482(5) .
C42 C44 1.403(4) .
C42 H42 0.9500 .
O5 N13 1.218(5) .
C44 C51 1.382(4) .
C45 H45 0.9500 .
O10 N14 1.222(3) .
O8 N14 1.236(3) .
O2W H2BW 1.1051 .
O2W H2AW 1.0030 .
C49 C61 1.385(4) .
C49 H49 0.9500 .
C50 C52 1.383(4) .
C50 H50 0.9500 .
C51 C58 1.398(4) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.377(4) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C59 1.384(4) .
C55 H55 0.9500 .
C57 C62 1.399(4) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64B 1.087(4) .
N13 O6 1.482(7) .
N13 O7 1.484(7) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1S Zn N8 C54 34.7(2) . .
O1W Zn N8 C54 -146.8(2) . .
N7 Zn N8 C54 -60.1(2) . .
N9 Zn N8 C54 126.0(2) . .
N10 Zn N8 C54 43.0(7) . .
O1S Zn N8 C50 -133.2(2) . .
O1W Zn N8 C50 45.4(2) . .
N7 Zn N8 C50 132.0(2) . .
N9 Zn N8 C50 -41.8(2) . .
N10 Zn N8 C50 -124.9(6) . .
N6 Co N5 C40 54(24) . .
N1 Co N5 C40 1.75(19) 1_545 .
N4 Co N5 C40 91.1(2) 2_666 .
N3 Co N5 C40 -89.0(2) 2_566 .
N2 Co N5 C40 -178.3(2) . .
N6 Co N5 C30 -127(24) . .
N1 Co N5 C30 -179.0(2) 1_545 .
N4 Co N5 C30 -89.7(2) 2_666 .
N3 Co N5 C30 90.2(2) 2_566 .
N2 Co N5 C30 0.99(19) . .
O1W Zn O1S C18 -156(3) . .
N7 Zn O1S C18 -0.3(3) . .
N9 Zn O1S C18 179.8(3) . .
N10 Zn O1S C18 90.5(3) . .
N8 Zn O1S C18 -90.5(3) . .
O1S Zn N10 C45 34.32(19) . .
O1W Zn N10 C45 -144.25(19) . .
N7 Zn N10 C45 129.1(2) . .
N9 Zn N10 C45 -57.1(2) . .
N8 Zn N10 C45 26.0(7) . .
O1S Zn N10 C55 -136.34(19) . .
O1W Zn N10 C55 45.09(19) . .
N7 Zn N10 C55 -41.60(19) . .
N9 Zn N10 C55 132.26(19) . .
N8 Zn N10 C55 -144.7(6) . .
O1S Zn N7 C42 43.6(2) . .
O1W Zn N7 C42 -137.1(2) . .
N9 Zn N7 C42 -137.6(7) . .
N10 Zn N7 C42 -43.3(2) . .
N8 Zn N7 C42 129.9(2) . .
O1S Zn N7 C53 -132.9(2) . .
O1W Zn N7 C53 46.5(2) . .
N9 Zn N7 C53 45.9(8) . .
N10 Zn N7 C53 140.2(2) . .
N8 Zn N7 C53 -46.6(2) . .
O1S Zn N9 C29 36.12(19) . .
O1W Zn N9 C29 -143.24(19) . .
N7 Zn N9 C29 -142.7(7) . .
N10 Zn N9 C29 122.9(2) . .
N8 Zn N9 C29 -50.16(19) . .
O1S Zn N9 C61 -139.27(18) . .
O1W Zn N9 C61 41.37(18) . .
N7 Zn N9 C61 41.9(8) . .
N10 Zn N9 C61 -52.47(18) . .
N8 Zn N9 C61 134.45(18) . .
Zn O1S C18 N11 178.2(3) . .
N5 Co N6 C21 34(24) . .
N1 Co N6 C21 86.15(19) 1_545 .
N4 Co N6 C21 -3.19(18) 2_666 .
N3 Co N6 C21 176.97(19) 2_566 .
N2 Co N6 C21 -93.79(19) . .
N5 Co N6 C36 -149(41) . .
N1 Co N6 C36 -96.24(19) 1_545 .
N4 Co N6 C36 174.42(19) 2_666 .
N3 Co N6 C36 -5.42(18) 2_566 .
N2 Co N6 C36 83.81(19) . .
C36 N6 C21 C32 0.3(4) . .
Co N6 C21 C32 177.8(2) . .
C36 N6 C21 C39 -179.8(2) . 2_666
Co N6 C21 C39 -2.3(3) . 2_666
C49 C20 C22 C29 0.8(4) . .
C49 C20 C22 N1 -177.8(2) . .
C26 N1 C22 C20 119.9(3) . .
Co N1 C22 C20 -67.9(3) 1_565 .
C26 N1 C22 C29 -58.6(3) . .
Co N1 C22 C29 113.6(2) 1_565 .
N6 Co N2 C24 175.93(18) . .
N5 Co N2 C24 -3.88(18) . .
N1 Co N2 C24 -3.9(4) 1_545 .
N4 Co N2 C24 94.51(19) 2_666 .
N3 Co N2 C24 -102.16(19) 2_566 .
N6 Co N2 C44 3.8(2) . .
N5 Co N2 C44 -176.0(2) . .
N1 Co N2 C44 -176.0(3) 1_545 .
N4 Co N2 C44 -77.6(2) 2_666 .
N3 Co N2 C44 85.7(2) 2_566 .
C44 N2 C24 O2 0.0(4) . .
Co N2 C24 O2 -173.1(2) . .
C44 N2 C24 C30 178.7(2) . .
Co N2 C24 C30 5.6(3) . .
C22 N1 C26 O1 -2.5(4) . .
Co N1 C26 O1 -175.7(2) 1_565 .
C22 N1 C26 C40 177.2(2) . 1_565
Co N1 C26 C40 3.9(3) 1_565 1_565
C31 N3 C27 C37 120.6(3) . .
Co N3 C27 C37 -73.5(3) 2_566 .
C31 N3 C27 C54 -60.2(3) . .
Co N3 C27 C54 105.8(2) 2_566 .
C61 N9 C29 C22 2.2(4) . .
Zn N9 C29 C22 -173.24(18) . .
C20 C22 C29 N9 -2.6(4) . .
N1 C22 C29 N9 176.0(2) . .
C40 N5 C30 C38 0.8(4) . .
Co N5 C30 C38 -178.4(2) . .
C40 N5 C30 C24 -179.0(2) . .
Co N5 C30 C24 1.8(3) . .
O2 C24 C30 N5 174.0(2) . .
N2 C24 C30 N5 -4.8(3) . .
O2 C24 C30 C38 -5.8(4) . .
N2 C24 C30 C38 175.4(3) . .
C27 N3 C31 O3 -1.0(4) . .
Co N3 C31 O3 -168.2(2) 2_566 .
C27 N3 C31 C36 177.7(2) . 2_566
Co N3 C31 C36 10.5(3) 2_566 2_566
N6 C21 C32 C62 -1.0(4) . .
C39 C21 C32 C62 179.1(3) 2_666 .
C59 C25 C33 C45 -1.6(4) . .
C59 C25 C33 N4 177.4(2) . .
C39 N4 C33 C45 -64.9(3) . .
Co N4 C33 C45 106.6(2) 2_666 .
C39 N4 C33 C25 116.1(3) . .
Co N4 C33 C25 -72.4(3) 2_666 .
O1S C18 N11 C70 -17.1(6) . .
O1S C18 N11 C66 -172.6(4) . .
C21 N6 C36 C57 0.1(4) . .
Co N6 C36 C57 -177.38(19) . .
C21 N6 C36 C31 178.7(2) . 2_566
Co N6 C36 C31 1.2(3) . 2_566
C54 C27 C37 C52 -2.1(4) . .
N3 C27 C37 C52 177.1(2) . .
N5 C30 C38 C60 -0.1(4) . .
C24 C30 C38 C60 179.7(3) . .
C33 N4 C39 O4 3.8(4) . .
Co N4 C39 O4 -168.5(2) 2_666 .
C33 N4 C39 C21 -176.0(2) . 2_666
Co N4 C39 C21 11.8(3) 2_666 2_666
C30 N5 C40 C35 -1.0(4) . .
Co N5 C40 C35 178.2(2) . .
C30 N5 C40 C26 -179.3(2) . 1_545
Co N5 C40 C26 -0.1(3) . 1_545
C60 C35 C40 N5 0.5(4) . .
C60 C35 C40 C26 178.6(3) . 1_545
C53 N7 C42 C44 2.7(4) . .
Zn N7 C42 C44 -173.81(19) . .
N7 C42 C44 C51 -1.8(4) . .
N7 C42 C44 N2 176.4(2) . .
C24 N2 C44 C51 119.9(3) . .
Co N2 C44 C51 -68.1(3) . .
C24 N2 C44 C42 -58.2(3) . .
Co N2 C44 C42 113.9(2) . .
C55 N10 C45 C33 2.1(4) . .
Zn N10 C45 C33 -168.55(18) . .
C25 C33 C45 N10 -0.1(4) . .
N4 C33 C45 N10 -179.1(2) . .
C22 C20 C49 C61 1.2(4) . .
C54 N8 C50 C52 -2.5(4) . .
Zn N8 C50 C52 165.7(2) . .
C42 C44 C51 C58 -1.1(4) . .
N2 C44 C51 C58 -179.2(2) . .
N8 C50 C52 C37 0.0(4) . .
C27 C37 C52 C50 2.3(4) . .
C42 N7 C53 C58 -0.8(4) . .
Zn N7 C53 C58 175.8(2) . .
C50 N8 C54 C27 2.7(4) . .
Zn N8 C54 C27 -165.4(2) . .
C37 C27 C54 N8 -0.4(4) . .
N3 C27 C54 N8 -179.7(2) . .
C45 N10 C55 C59 -2.3(4) . .
Zn N10 C55 C59 168.6(2) . .
N6 C36 C57 C62 0.2(4) . .
C31 C36 C57 C62 -178.2(3) 2_566 .
N7 C53 C58 C51 -2.0(4) . .
C44 C51 C58 C53 2.8(4) . .
C33 C25 C59 C55 1.4(4) . .
N10 C55 C59 C25 0.6(4) . .
C40 C35 C60 C38 0.2(4) . .
C30 C38 C60 C35 -0.4(4) . .
C29 N9 C61 C49 -0.1(4) . .
Zn N9 C61 C49 175.5(2) . .
C20 C49 C61 N9 -1.6(4) . .
C21 C32 C62 C57 1.3(5) . .
C36 C57 C62 C32 -0.9(4) . .
C63 N12 C64 O2S 3.7(6) . .
C69 N12 C64 O2S -174.7(4) . .
